(2Z)-3-oxo-2-{[4-(propan-2-yl)phenyl]methylidene}-2,3-dihydro-1-benzofuran-6-yl 5-(benzyloxy)-2-methyl-1-benzofuran-3-carboxylate

• ChemBase编号: 201613
• 分子式: C35H28O6
• 平均质量: 544.59322
• 单一同位素质量: 544.18858862
• SMILES: c1(c(oc2c1cc(OCc1ccccc1)cc2)C)C(=O)Oc1cc2c(C(=O)/C(=C/c3ccc(cc3)C(C)C)/O2)cc1
• Canonical SMILES: O=C(c1c(C)oc2c1cc(OCc1ccccc1)cc2)Oc1ccc2c(c1)O/C(=C\c1ccc(cc1)C(C)C)/C2=O
• InChI: InChI=1S/C35H28O6/c1-21(2)25-11-9-23(10-12-25)17-32-34(36)28-15-13-27(19-31(28)41-32)40-35(37)33-22(3)39-30-16-14-26(18-29(30)33)38-20-24-7-5-4-6-8-24/h4-19,21H,20H2,1-3H3/b32-17-
• InChIKey: LGPPIFVVBVMZED-KYHGBAKBSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-3-oxo-2-{[4-(propan-2-yl)phenyl]methylidene}-2,3-dihydro-1-benzofuran-6-yl 5-(benzyloxy)-2-methyl-1-benzofuran-3-carboxylate
• IUPAC传统名: (2Z)-2-[(4-isopropylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl 5-(benzyloxy)-2-methyl-1-benzofuran-3-carboxylate

登记号

• PubChem SID: 164257523
• PubChem CID: 1760576

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 8.034205
• LogD (pH = 7.4): 8.034205
• Log P: 8.034205
• 摩尔折射率: 158.1066 cm^3
• 极化性: 61.139347 Å^3
• 极化表面积: 74.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds